摘要
用二阶微扰方法(MP 2)与单组态相互作用方法(CIS)分别优化了NH2ZnNC5H4C5NH5的基态和激发态的几何结构,并计算得出其吸收与发射光谱.结果表明:NH2ZnNC5H4C5NH5的最低能量吸收光谱为351.7nm,具有C→Zn(LMCT)、C→N(LLCT)电荷转移属性;NH2ZnNC5H4C5NH5的最低能量荧光发射光谱为758.1nm,本质为Zn→C电荷转移(MLCT)参与下的LUMO→HOMO轨道跃迁.在吸收与发射光谱过程中,Zn对配合物的发光都起着重要的作用.
The ground and excited structures of NH2ZnNC5H4C5NH5 are fully optimized by using the MP2 method and CIS method,respectively.The lowest-energy absorb and emission spectra are calculated by using the CIS method at 351.7 nm and 758.1 nm,respectively.The lowest-energy absorb of NH2ZnNC5H4C5NH5 is attributed to C→Zn charge transfer（LMCT）,accompanied by C→N transition character（LLCT）,and the lowest-energy emission of NH2ZnNC5H4C5NH5 has the nature of LUMO→HOMO transition with Zn→C charge character（MLCT）.In the luminescence of Zn aryl complex,Zn play a key role.
出处
《内蒙古师范大学学报（自然科学汉文版）》
CAS
北大核心
2012年第2期168-171,共4页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(11175257)
中国石油大学(北京)青年教师培养基金
关键词
ZN配合物
发光性质
吸收光谱
发射光谱
Zn complex
luminescence property
absorb spectra
emission spectra
